| Item Type | Name |
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Academic Article
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Predicting water solubility of congeners: chloronaphthalenes--a case study.
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Academic Article
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Comprehensive investigation of the energetics of pyrimidine nucleoside formation in a model prebiotic reaction.
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Academic Article
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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
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Academic Article
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Implicit electrostatic solvent model with continuous dielectric permittivity function.
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Academic Article
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Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
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Academic Article
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New QSPR equations for prediction of aqueous solubility for military compounds.
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Academic Article
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Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
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Academic Article
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One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.
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Academic Article
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Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.
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Academic Article
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Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
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Academic Article
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Theoretical study of formamide decomposition pathways.
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Academic Article
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QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.
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Academic Article
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Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
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Academic Article
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QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action.
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Academic Article
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Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli.
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Academic Article
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Theoretical study of the decomposition of formamide in the presence of water molecules.
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Academic Article
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From formamide to purine: an energetically viable mechanistic reaction pathway.
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Academic Article
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QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.
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Academic Article
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Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects.
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Academic Article
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From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.
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Academic Article
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Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach.
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Academic Article
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Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network.
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Academic Article
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Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle.
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Academic Article
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Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.
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Academic Article
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Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach.
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Academic Article
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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.
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Academic Article
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CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).
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Academic Article
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Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
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Academic Article
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Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
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Academic Article
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Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
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Academic Article
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A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli.
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Academic Article
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Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs.
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Academic Article
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Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study.
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Academic Article
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Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
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Academic Article
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Physical nature of interactions within the active site of cytosine-5-methyltransferase.
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Academic Article
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Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
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Academic Article
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Structure-toxicity relationships of nitroaromatic compounds.
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Academic Article
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Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.
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Academic Article
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A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2.
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Academic Article
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Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations.
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Academic Article
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Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
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Academic Article
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Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.
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Academic Article
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Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.
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Academic Article
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Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
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Academic Article
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Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.
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Academic Article
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Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
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Academic Article
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How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
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Academic Article
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Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study.
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Academic Article
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Comprehensive global energy minimum modeling of the sarin-serine adduct.
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Academic Article
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Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
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Academic Article
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Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
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Academic Article
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Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.
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Academic Article
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Tautomerism of thioguanine. Experimental matrix isolation and theoretical quantum-mechanical studies.
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Academic Article
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Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis.
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Academic Article
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Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.
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Academic Article
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Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.
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Academic Article
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Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
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Academic Article
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Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study.
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Academic Article
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Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Academic Article
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Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
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Academic Article
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Intriguing relations of interaction energy components in stacked nucleic acids.
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Academic Article
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Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.
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Academic Article
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QSAR modeling of acute toxicity by balance of correlations.
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Academic Article
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Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters.
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Concept
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Models, Chemical
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